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  • Title: A design rule for two-dimensional van der Waals heterostructures with unconventional band alignments.
    Author: Si Y, Wu HY, Lian JC, Huang WQ, Hu WY, Huang GF.
    Journal: Phys Chem Chem Phys; 2020 Feb 07; 22(5):3037-3047. PubMed ID: 31960006.
    Abstract:
    The energetic alignment of band edges at the interface plays a central role in determining the properties and applications of two-dimensional (2D) van der Waals (vdW) heterostructures. Generally, three conventional heterojunction types (type-I, type-II, and type-III) have widely been investigated and used in diverse fields. Unconventional band alignments (type-IV, type-V, and type-VI) are, however, hitherto unreported in the vdW heterostructures. We find that 2D binary semiconductors composed of group IV-V elements manifest a similar electronic structure, offering in principle the possibility of designing heterostructures with novel band alignments due to the hybridization of band-edge states. We first show here that a 2D SiAs/GeP heterostructure exhibits a type-VI band alignment, which is induced by the interlayer pz orbital hybridization, and a transition of band alignment from type-VI to type-V occurs when strain or electric field is applied over a critical value. The unconventional band alignments and their transition natures enable broad application of these vdW heterostructures in special opto-electronic devices and energy conversion.
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